SEQ2FUN

BioLiP

PDB CCD ID: R0N
Number of entries in BioLiP: 1
Chemical formula: C18 H21 F3 N4 O3 S
InChI: InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1
InChIKey: UELYDGOOJPRWGF-SRQXXRKNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C(O)C)C)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CC(C(C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O
CACTVS 3.385C[CH](O)[CH](C)Oc1nc(Nc2ccc(cc2)[S](=N)(=O)C3CC3)ncc1C(F)(F)F
OpenEye OEToolkits 3.1.0.0C[C@H]([C@@H](C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O
CACTVS 3.385C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[S@](=N)(=O)C3CC3)ncc1C(F)(F)F
Name:Roniciclib;
BAY 1000394
ChEMBL: CHEMBL4282338
DrugBank: DB12974
ZINC: ZINC000095616570
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).